himeic acid C
PubChem CID: 21777983
Connections displayed (default: 10).
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| Compound Synonyms | Himeic acid C, (E)-11-[5-[[(3S)-3-Carboxybutanoyl]carbamoyl]-4-oxo-1H-pyridin-2-yl]undec-10-enoic acid, Himeate C, (E)-11-(5-(((3S)-3-carboxybutanoyl)carbamoyl)-4-oxo-1H-pyridin-2-yl)undec-10-enoic acid, (10E)-11-(5-((((3S)-3-carboxy-1-hydroxy-3-methylpropylidene)amino)carbonyl)-4-oxo-1,4-dihydropyridin-2-yl)undec-10-enoate, (10E)-11-[5-({[(3S)-3-carboxy-1-hydroxy-3-methylpropylidene]amino}carbonyl)-4-oxo-1,4-dihydropyridin-2-yl]undec-10-enoate, CHEBI:207536 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxo-1H-pyridin-2-yl]undec-10-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H30N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJUIBIWJAXMJKR-HQPKTYMTSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.507 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.607 |
| Compound Name | himeic acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.944157606451614 |
| Inchi | InChI=1S/C22H30N2O7/c1-15(22(30)31)12-19(26)24-21(29)17-14-23-16(13-18(17)25)10-8-6-4-2-3-5-7-9-11-20(27)28/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,23,25)(H,27,28)(H,30,31)(H,24,26,29)/b10-8+/t15-/m0/s1 |
| Smiles | C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)/C=C/CCCCCCCCC(=O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Aurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ajuga Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Alstroemeria Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Astragalus Tragacantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Baphia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cissus Pallidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crataegus Davisii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Crinum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Cupressus Lawsoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Encephalartos Altensteinii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Eria Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Eupatorium Havanense (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Euphorbia Kamerunica (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Excoecaria Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Gardenia Collinsae (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Grindelia Acutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Ligularia Muliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Litsea Aciculata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Litsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Marrubium Alysson (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Melampodium Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Pausinystalia Mayumbensis (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Pentzia Incana (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Pronephrium Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Selliguea Feei (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Shuteria Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Stevia Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Teucrium Oxylepis (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Trifolium Subterraneum (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Ursinia Abrotanifolia (Plant) Rel Props:Source_db:cmaup_ingredients